bowman-lab / diffnetsLinks
Self-supervised neural nets to understand protein mutations
☆40Updated 4 years ago
Alternatives and similar repositories for diffnets
Users that are interested in diffnets are comparing it to the libraries listed below
Sorting:
- Structure-informed machine learning for kinase modeling☆58Updated this week
- ☆78Updated last month
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated last month
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆88Updated 4 months ago
- ☆87Updated last year
- ☆69Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆67Updated last month
- Kinase-focused fragment library☆67Updated last week
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆71Updated 8 months ago
- pythonic interface to virtual screening software☆91Updated 2 months ago
- Calculation of interatomic interactions in molecular structures☆112Updated last year
- Statistical models for biomolecular dynamics☆39Updated 6 months ago
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆72Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆55Updated last month
- Force Fields☆66Updated 10 months ago
- An application for configuring and running simulations with OpenMM☆75Updated last month
- FreeSASA Python Module☆58Updated 3 months ago
- The public versio☆68Updated 2 years ago
- Integrated physics-based and ligand-based modeling.☆66Updated last month
- Modeling with limited data☆59Updated 4 months ago
- The official repository of Uni-pKa☆86Updated 7 months ago
- Trusted force field files for gromacs☆64Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆52Updated 6 months ago
- ☆44Updated 3 years ago
- ☆45Updated last week
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated 3 weeks ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆62Updated last week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated last month